###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 36 30 54 5 Polarization 0.5446 36 30 54 5 Random Number Generator Initialized with SEED : 123456789 Molecular Dynamics Trajectory via Modified Beeman Algorithm MD Step E Total E Potential E Kinetic Temp Pres 1 -8308.9047 -10641.4570 2332.5523 258.86 4992.58 2 -8306.1089 -10630.1228 2324.0139 257.91 4385.21 3 -8306.4124 -10617.7888 2311.3764 256.51 4101.23 4 -8308.1099 -10618.1644 2310.0545 256.36 4198.81 5 -8308.2824 -10608.7773 2300.4949 255.30 4696.91 6 -8311.8936 -10606.9226 2295.0290 254.69 5339.11 7 -8315.3313 -10620.3716 2305.0403 255.80 5860.88 8 -8313.3841 -10618.4579 2305.0738 255.81 6184.19 9 -8318.4926 -10602.7699 2284.2773 253.50 6163.05 10 -8323.1936 -10602.9170 2279.7234 252.99 5705.34 11 -8317.8837 -10614.0425 2296.1588 254.82 5018.89 12 -8319.1237 -10617.6920 2298.5683 255.09 4418.48 13 -8316.4703 -10617.9449 2301.4746 255.41 4154.57 14 -8313.5635 -10609.3297 2295.7663 254.77 4343.07 15 -8310.6668 -10594.9638 2284.2970 253.50 4865.04 16 -8312.2564 -10608.7519 2296.4955 254.86 5377.16 17 -8302.9302 -10633.3634 2330.4332 258.62 5766.40 18 -8295.3802 -10624.4495 2329.0692 258.47 6043.50 19 -8298.3471 -10595.9412 2297.5941 254.98 6043.09 20 -8299.6148 -10595.4178 2295.8031 254.78 5611.18 21 -8301.8647 -10619.0713 2317.2066 257.15 4922.58 22 -8303.3167 -10638.8114 2335.4947 259.18 4387.72 23 -8304.7882 -10631.0597 2326.2715 258.16 4310.40 24 -8309.5319 -10600.6432 2291.1113 254.26 4649.42 25 -8316.4273 -10595.3031 2278.8757 252.90 5042.26 26 -8320.7799 -10635.3599 2314.5800 256.86 5265.41 27 -8315.3641 -10660.5830 2345.2190 260.26 5510.27 28 -8313.8499 -10629.9441 2316.0942 257.03 5843.15 29 -8318.9723 -10591.8194 2272.8471 252.23 5918.31 30 -8319.3058 -10603.2732 2283.9674 253.46 5468.69 31 -8317.4582 -10644.4427 2326.9845 258.24 4751.40 32 -8322.2466 -10658.8781 2336.6315 259.31 4305.85 33 -8321.2106 -10626.4118 2305.2012 255.82 4428.82 34 -8323.8532 -10587.3761 2263.5229 251.20 4860.92 35 -8325.7912 -10598.7223 2272.9311 252.24 5179.39 36 -8319.5727 -10646.5058 2326.9332 258.23 5343.86 37 -8320.5227 -10649.5212 2328.9985 258.46 5618.85 38 -8319.4281 -10595.5755 2276.1474 252.60 5992.26 39 -8320.4294 -10559.2317 2238.8022 248.45 6008.16 40 -8322.3694 -10586.4735 2264.1041 251.26 5466.98 41 -8326.5746 -10632.3574 2305.7828 255.89 4778.79 42 -8328.5232 -10628.2726 2299.7494 255.22 4515.32 43 -8324.0869 -10578.1130 2254.0261 250.14 4744.76 44 -8324.0332 -10551.9571 2227.9239 247.25 5012.12 45 -8323.5892 -10593.2599 2269.6707 251.88 5033.65 46 -8324.5131 -10642.6611 2318.1481 257.26 5083.88 47 -8319.2864 -10624.6506 2305.3642 255.84 5485.57 48 -8315.4655 -10579.1356 2263.6701 251.21 5902.36 49 -8321.5959 -10579.7140 2258.1181 250.60 5779.67 50 -8323.7579 -10632.1091 2308.3512 256.17 5112.01 51 -8321.6175 -10678.4255 2356.8080 261.55 4415.79 52 -8323.6376 -10665.9832 2342.3456 259.94 4176.77 53 -8322.1521 -10624.4696 2302.3176 255.50 4359.07 54 -8329.6087 -10629.6077 2299.9989 255.24 4526.57 55 -8330.0670 -10689.1393 2359.0723 261.80 4609.50 56 -8332.8111 -10719.6866 2386.8755 264.89 4917.72 57 -8333.0759 -10682.3391 2349.2632 260.71 5507.44 58 -8332.9876 -10641.7496 2308.7620 256.22 5872.19 59 -8331.0996 -10651.9413 2320.8416 257.56 5602.63 60 -8333.8690 -10697.3168 2363.4478 262.29 4866.37 61 -8334.5771 -10713.4846 2378.9075 264.00 4262.94 62 -8333.6026 -10671.6027 2338.0001 259.46 4146.36 63 -8334.0578 -10629.0809 2295.0231 254.69 4296.79 64 -8330.5384 -10644.3993 2313.8609 256.78 4414.96 65 -8330.8993 -10682.9251 2352.0258 261.02 4615.13 66 -8327.5935 -10675.8285 2348.2350 260.60 5162.80 67 -8327.4366 -10630.3676 2302.9311 255.57 5819.53 68 -8326.8703 -10610.0602 2283.1898 253.38 6038.53 69 -8325.8948 -10636.4408 2310.5460 256.41 5606.28 70 -8322.4868 -10667.8062 2345.3194 260.27 4876.78 71 -8324.7978 -10658.9282 2334.1304 259.03 4344.36 72 -8332.6555 -10619.2413 2286.5858 253.76 4188.75 73 -8336.7392 -10608.3464 2271.6072 252.09 4243.55 74 -8335.6542 -10645.6999 2310.0457 256.36 4417.21 75 -8338.0404 -10675.6691 2337.6288 259.42 4861.70 76 -8341.1426 -10658.7916 2317.6490 257.20 5568.76 77 -8340.2478 -10629.8043 2289.5566 254.09 6107.46 78 -8339.3545 -10634.2299 2294.8754 254.68 6045.59 79 -8339.4984 -10661.9439 2322.4455 257.74 5434.70 80 -8338.5639 -10676.7249 2338.1609 259.48 4701.59 81 -8334.5162 -10660.4386 2325.9225 258.12 4241.04 82 -8337.6184 -10633.9999 2296.3815 254.84 4120.08 83 -8339.6875 -10636.9604 2297.2729 254.94 4232.38 84 -8342.7710 -10659.6655 2316.8945 257.12 4573.77 85 -8341.8002 -10659.3438 2317.5435 257.19 5212.98 86 -8341.1507 -10632.0627 2290.9120 254.24 5913.63 87 -8343.9399 -10621.1952 2277.2553 252.72 6212.68 88 -8344.1355 -10642.3889 2298.2533 255.05 5931.29 89 -8345.6366 -10662.0440 2316.4074 257.07 5308.74 90 -8345.8302 -10661.3627 2315.5325 256.97 4703.72 91 -8343.1045 -10644.9891 2301.8845 255.45 4349.61 92 -8338.6902 -10632.0950 2293.4047 254.51 4292.52 93 -8338.4524 -10643.3534 2304.9010 255.79 4456.53 94 -8344.2306 -10664.0739 2319.8434 257.45 4818.92 95 -8343.8694 -10670.2352 2326.3658 258.17 5345.93 96 -8349.2952 -10668.5080 2319.2128 257.38 5770.91 97 -8352.3527 -10681.5053 2329.1526 258.48 5848.38 98 -8349.9893 -10695.5916 2345.6023 260.30 5586.00 99 -8350.7164 -10699.3082 2348.5919 260.64 5112.90 100 -8353.9970 -10701.7376 2347.7406 260.54 4588.83 Average Values for the Last 100 Out of 100 Dynamics Steps Simulation Time 0.1000 Picosecond Total Energy -8326.0822 Kcal/mole (+/- 13.2989) Potential Energy -10635.6378 Kcal/mole (+/- 33.4008) Kinetic Energy 2309.5556 Kcal/mole (+/- 28.4450) Temperature 256.30 Kelvin (+/- 3.16) Pressure 5066.20 Atmosphere (+/- 635.85) Density 1.2040 Grams/cc (+/- 0.0001) Instantaneous Values for Frame Saved at 100 Dynamics Steps Current Time 0.1000 Picosecond Current Potential -10701.7376 Kcal/mole Current Kinetic 2347.7406 Kcal/mole Lattice Lengths 27.276758 22.655613 42.910606 Lattice Angles 90.000000 109.100014 90.000000 Frame Number 1 Coordinate File ice.arc MD Step E Total E Potential E Kinetic Temp Pres 101 -8351.9313 -10695.3320 2343.4007 260.06 4082.37 102 -8353.2806 -10683.8504 2330.5698 258.64 4030.33 103 -8355.3368 -10680.2266 2324.8899 258.01 4258.22 104 -8358.5785 -10678.2041 2319.6256 257.42 4716.41 105 -8353.9902 -10667.7545 2313.7643 256.77 5289.73 106 -8357.6959 -10663.7919 2306.0960 255.92 5687.92 107 -8358.3181 -10668.5266 2310.2085 256.38 5786.95 108 -8353.7825 -10657.5084 2303.7258 255.66 5638.75 109 -8353.9811 -10646.0616 2292.0805 254.37 5243.31 110 -8350.9815 -10648.1103 2297.1288 254.93 4733.35 111 -8346.0090 -10637.8099 2291.8009 254.33 4416.66 112 -8342.6265 -10611.0560 2268.4295 251.74 4440.01 113 -8342.6294 -10599.4685 2256.8391 250.45 4677.30 114 -8337.1350 -10611.5684 2274.4334 252.41 5028.48 115 -8338.0729 -10627.2548 2289.1819 254.04 5432.22 116 -8341.2834 -10641.0261 2299.7427 255.22 5803.23 117 -8342.1921 -10644.2082 2302.0161 255.47 6001.82 118 -8343.1070 -10635.9244 2292.8174 254.45 5907.69 119 -8344.3474 -10644.5923 2300.2448 255.27 5414.79 120 -8338.9246 -10662.5364 2323.6117 257.86 4749.09 121 -8335.1088 -10652.4567 2317.3479 257.17 4312.86 122 -8335.6703 -10627.3695 2291.6992 254.32 4243.23 123 -8336.8416 -10627.8190 2290.9774 254.24 4426.48 124 -8344.1082 -10650.0400 2305.9318 255.90 4790.58 125 -8341.8326 -10669.8349 2328.0023 258.35 5317.21 126 -8343.5179 -10674.8484 2331.3305 258.72 5835.02 127 -8345.0390 -10655.4426 2310.4036 256.40 6146.44 128 -8349.3870 -10637.3154 2287.9284 253.90 5988.05 129 -8352.8083 -10652.0822 2299.2739 255.16 5310.99 130 -8350.7543 -10666.2422 2315.4878 256.96 4542.44 131 -8355.2420 -10641.5025 2286.2605 253.72 4141.06 132 -8357.9468 -10611.4690 2253.5222 250.09 4159.09 133 -8361.2971 -10619.9106 2258.6135 250.65 4408.69 134 -8361.6782 -10651.1339 2289.4557 254.07 4858.81 135 -8361.1710 -10672.8267 2311.6558 256.54 5487.07 136 -8362.0150 -10668.9051 2306.8900 256.01 6109.04 137 -8365.2803 -10645.6532 2280.3729 253.07 6378.22 138 -8361.9880 -10646.0216 2284.0337 253.47 5979.72 139 -8357.2252 -10672.6374 2315.4121 256.95 5036.23 140 -8358.8793 -10675.0155 2316.1362 257.03 4126.77 141 -8359.7957 -10645.7016 2285.9060 253.68 3695.81 142 -8356.0061 -10631.2691 2275.2631 252.50 3738.36 143 -8360.3598 -10660.0019 2299.6421 255.20 4095.84 144 -8358.1101 -10697.7006 2339.5905 259.64 4777.43 145 -8357.1762 -10703.2184 2346.0422 260.35 5659.81 146 -8356.1851 -10680.3455 2324.1604 257.93 6363.82 147 -8364.5028 -10660.1735 2295.6708 254.76 6432.59 148 -8372.8915 -10667.3205 2294.4290 254.63 5764.88 149 -8377.7242 -10676.2387 2298.5146 255.08 4753.76 150 -8375.4974 -10660.5121 2285.0147 253.58 3942.35 151 -8369.4078 -10635.5767 2266.1688 251.49 3595.34 152 -8372.0047 -10630.8812 2258.8765 250.68 3696.44 153 -8374.2222 -10651.9188 2277.6966 252.77 4196.32 154 -8377.9125 -10672.3404 2294.4279 254.63 5011.77 155 -8372.1139 -10669.4749 2297.3611 254.95 5942.07 156 -8374.6042 -10649.0898 2274.4856 252.41 6552.11 157 -8374.7729 -10636.4068 2261.6339 250.99 6473.36 158 -8369.6418 -10643.5203 2273.8785 252.35 5674.28 159 -8370.4579 -10649.7614 2279.3035 252.95 4544.56 160 -8370.2322 -10641.4982 2271.2660 252.06 3633.84 161 -8368.8408 -10636.1158 2267.2750 251.61 3253.48 162 -8373.4393 -10653.1367 2279.6974 252.99 3440.59 163 -8369.6010 -10688.1356 2318.5346 257.30 4136.18 164 -8371.6955 -10708.0164 2336.3209 259.27 5137.79 165 -8367.3184 -10701.6925 2334.3741 259.06 6079.94 166 -8373.0003 -10691.7730 2318.7727 257.33 6451.99 167 -8368.5661 -10691.3450 2322.7789 257.77 6076.74 168 -8368.4666 -10694.8461 2326.3796 258.17 5125.82 169 -8363.1216 -10692.6270 2329.5055 258.52 4054.82 170 -8371.0964 -10688.6895 2317.5931 257.20 3237.08 171 -8370.6024 -10693.5475 2322.9451 257.79 2709.03 172 -8377.8822 -10708.8265 2330.9443 258.68 3061.60 173 -8379.7584 -10724.0806 2344.3222 260.16 3953.79 174 -8378.7580 -10726.7387 2347.9807 260.57 5079.71 175 -8378.6465 -10712.2628 2333.6164 258.97 6000.39 176 -8379.5690 -10691.7674 2312.1985 256.60 6291.00 177 -8383.7862 -10679.7873 2296.0011 254.80 5768.30 178 -8387.2193 -10675.4981 2288.2788 253.94 4676.09 179 -8384.7248 -10669.0794 2284.3546 253.51 3554.12 180 -8390.7807 -10660.0308 2269.2501 251.83 2858.75 181 -8393.0275 -10665.2645 2272.2370 252.16 2824.35 182 -8397.1241 -10680.6431 2283.5190 253.42 3423.67 183 -8396.0246 -10692.2708 2296.2462 254.83 4439.39 184 -8398.6036 -10694.5200 2295.9164 254.79 5457.35 185 -8389.1904 -10683.2765 2294.0861 254.59 6109.30 186 -8388.6803 -10666.5557 2277.8754 252.79 6103.43 187 -8390.0201 -10655.6164 2265.5963 251.43 5457.03 188 -8387.1305 -10651.5119 2264.3814 251.29 4472.00 189 -8386.7358 -10651.6383 2264.9026 251.35 3554.22 190 -8387.7730 -10656.7833 2269.0102 251.81 3051.24 191 -8389.4980 -10667.5716 2278.0735 252.81 3143.92 192 -8394.7317 -10674.0003 2279.2687 252.94 3796.65 193 -8394.8205 -10683.1349 2288.3145 253.95 4735.97 194 -8394.7422 -10691.9659 2297.2237 254.94 5604.38 195 -8391.8152 -10680.5694 2288.7542 254.00 6134.60 196 -8390.2383 -10654.0980 2263.8597 251.23 5753.83 197 -8390.8157 -10639.6705 2248.8547 249.57 5103.57 198 -8392.8922 -10644.2734 2251.3812 249.85 4134.80 199 -8386.6976 -10651.3710 2264.6734 251.32 3370.62 200 -8380.2835 -10653.2611 2272.9776 252.25 3145.46 Average Values for the Last 100 Out of 200 Dynamics Steps Simulation Time 0.2000 Picosecond Total Energy -8366.9333 Kcal/mole (+/- 17.3037) Potential Energy -10663.1228 Kcal/mole (+/- 25.2703) Kinetic Energy 2296.1895 Kcal/mole (+/- 24.3438) Temperature 254.82 Kelvin (+/- 2.70) Pressure 4822.44 Atmosphere (+/- 1021.65) Density 1.2026 Grams/cc (+/- 0.0010) Instantaneous Values for Frame Saved at 200 Dynamics Steps Current Time 0.2000 Picosecond Current Potential -10653.2611 Kcal/mole Current Kinetic 2272.9776 Kcal/mole Lattice Lengths 27.313467 22.671930 42.944385 Lattice Angles 90.000000 109.111089 90.000000 Frame Number 2 Coordinate File ice.arc